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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: QCISD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at QCISD(T)/6-311G*
 hartrees
Energy at 0K-192.608682
Energy at 298.15K-192.615686
HF Energy-191.945521
Nuclear repulsion energy123.901757
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3790 3649        
2 A 3228 3108        
3 A 3211 3092        
4 A 3133 3017        
5 A 3121 3005        
6 A 3105 2989        
7 A 1530 1473        
8 A 1471 1416        
9 A 1435 1382        
10 A 1331 1282        
11 A 1242 1196        
12 A 1207 1162        
13 A 1201 1157        
14 A 1135 1093        
15 A 1074 1034        
16 A 1060 1021        
17 A 999 962        
18 A 944 909        
19 A 846 814        
20 A 823 792        
21 A 766 737        
22 A 416 400        
23 A 409 394        
24 A 334 321        

Unscaled Zero Point Vibrational Energy (zpe) 18904.7 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 18201.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/6-311G*
ABC
0.55259 0.22972 0.19790

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.239 -0.016 0.487
C2 0.909 -0.747 -0.139
C3 0.888 0.778 -0.137
O4 -1.462 -0.111 -0.197
H5 -0.316 -0.016 1.578
H6 1.619 -1.262 0.506
H7 0.692 -1.238 -1.085
H8 1.579 1.309 0.515
H9 0.672 1.265 -1.087
H10 -1.902 0.741 -0.118

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49821.51351.40471.09352.23702.19772.24962.22451.9254
C21.49821.52542.45562.23231.08801.08762.25892.23693.1814
C31.51351.52542.51282.24102.26032.23601.08871.08852.7904
O41.40472.45562.51282.11543.36322.58733.43062.69000.9628
H51.09352.23232.24102.11542.53903.09812.54443.11732.4429
H62.23701.08802.26033.36322.53901.84122.57063.13314.0991
H72.19771.08762.23602.58733.09811.84123.13562.50293.4030
H82.24962.25891.08873.43062.54442.57063.13561.84163.5836
H92.22452.23691.08852.69003.11733.13312.50291.84162.7997
H101.92543.18142.79040.96282.44294.09913.40303.58362.7997

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.063 C1 C2 H6 118.903
C1 C2 H7 115.479 C1 C3 C2 59.078
C1 C3 H8 118.742 C1 C3 H9 116.554
C1 O4 H10 107.359 C2 C1 C3 60.859
C2 C1 O4 115.500 C2 C1 H5 118.085
C2 C3 H8 118.607 C2 C3 H9 116.697
C3 C1 O4 118.831 C3 C1 H5 117.647
C3 C2 H6 118.782 C3 C2 H7 116.681
O4 C1 H5 115.157 H6 C2 H7 115.613
H8 C3 H9 115.523
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability